Table 3.
Vibrational assignments of DADS by NCA based on SQMFF calculations.
| Experimental wavenumber(cm−1) |
Calculated wavenumber (cm−1) |
Assignments (PED) |
|
|---|---|---|---|
| FT-IR | FT-Raman | ||
| 3450(s) | 3447(s) | 3447 | ʋ OH(1 0 0) |
| 3189 | ʋ asCH3(6 1), ʋ asCH3(3 3) | ||
| 3144 | δADOCH3(8 3), ʋ ssCH3 | ||
| 3115 | ʋasCH3 (6 0), ʋasCH3 (3 7) | ||
| 3091 | ʋ R1CH (9 9) | ||
| 3091 | ʋR1CH (9 9) | ||
| 3071(s) | 3065(s) | 3070 | ʋR1CH(9 9) |
| 3052(m) | 3052(m) | 3053 | ʋR1CH (9 9) |
| 3037(s) | 3036 | ʋR2CH(9 9) | |
| 3031(m) | 3033 | ʋR2CH(9 9) | |
| 3009 | ʋssCH3 (7 1), ʋasCH3(1 3), ʋssCH3(1 1) | ||
| 2975(s) | 2999 | ʋssCH3 (8 0) | |
| 2810(m) | 2972 | ʋasCH3 (9 0) | |
| 2794(s) | 2751(s) | 2748 | ʋ NH+ (6 6) |
| 1703(s) | 1708 | ʋssCO(39), ʋasCO(3 3), ʋR1CC (1 3) | |
| 1588(s) | 1588 | ʋR2CC (5 2), βR2CH (1 7), ʋR2CN(1 6) | |
| 1585(s) | 1580 | ʋR1CC (5 9) | |
| 1545(s) | 1550(s) | 1542 | ʋR1CC (6 6) |
| 1522 | ʋR2CC (3 6), ʋR2CN (3 2) | ||
| 1499 | ʋR2CN (3 6), βR2CH(1 4), δADCH3(1 2), ʋR2CC(12) | ||
| 1475 | δADCH3 (6 4) | ||
| 1472 | ʋasCH3 (8 9) | ||
| 1459 | ʋR1CC (3 5), βR1CH (1 7), βR1OH (1 1), ʋR1CO | ||
| 1451(m) | 1448(w) | 1451 | δADOCH3 (5 3), δADCH3 (1 9) |
| 1419 | δADCH3(6 7), δADOCH3(2 3) | ||
| 1417 | δSDCH3(3 9), βR2CH(2 2), δSDCH3(2 1) | ||
| 1411 | ʋR1CC(4 4), βR1CH(1 1), βR1OH(1 1) | ||
| 1401 | ʋR2CC(4 4), βR2CH(3 4) | ||
| 1385(m) | 1381(w) | 1385 | δSDCH3(4 9), δSDCH3(3 8) |
| 1336 | ʋR2CN (3 1), βR2CH (1 4), δSDCH3(1 1) | ||
| 1319 | ʋR1CO (2 2), ʋR1CC(2 0), βR1OH (1 6) | ||
| 1308 | ʋR1CC (3 8), βR1CH (1 5), βR1OH (1 0) | ||
| 1297 | βR2CH (7 5) | ||
| 1276(s) | 1274 | ʋR2CC (3 4), ʋR2CN (3 3), ʋas CN(1 1) | |
| 1273(s) | 1273 | βR1OH(4 9), ʋasCO(1 6) | |
| 1219(s) | 1211 | ʋR1CC (7 9) | |
| 1200 | ʋ as CN (3 2), ʋR2CC(2 6), βR2CH(1 5) | ||
| 1198 | βR2CH (6 8), ʋR2CN(1 4), | ||
| 1176(m) | 1179(m) | 1173 | ʋR1CC(3 8), βR1CH (3 2), βR1OH(1 3) |
| 1151 | ρ'CH3(2 2), ρ'CH3(1 9), ρCH3(12 | ||
| 1110(m) | 1110(m) | 1130 | βR1CH (6 0), ʋR1CC(2 8) |
| 1093 | δTDR1(2 6), ʋR1CCl(2 2), ʋR1CC(1 6), ʋasCO(11) | ||
| 1090 | ρCH3(4 2), ρCH3(2 4), ρ'CH3(1 3), | ||
| 1089 | βR2CH (4 3), ʋR2CC(1 8) | ||
| 1084 | ρ'CH3 (4 2), ρCH3(2 1), ρ'CH3(1 5), ρ'CH3(1 4) | ||
| 1058 | ʋR2CN(4 2), βR2CH(3 3), ʋR2CC(1 7) | ||
| 1042 | ʋssCO(2 5), ʋasCO(2 4), δ TD R(1 2), ʋR1CC(1 1), | ||
| 1022(m) | 1023 | ʋasNC(2 9), ρ'CH3(2 9), ρ'CH3(2 0) | |
| 994(s) | 999(s) | 993 | δTDR2 (6 4), ʋR2CC(1 5), ʋR2CN(1 3) |
| 960 | τ as R2 (4 3), RG2CH(3 1), τ'as R2(2 6) | ||
| 933 | R2P (4 5), τ'as R2(2 9), ωR2CH(2 5) | ||
| 939(w) | 939(w) | 931 | ʋR1CC(2 3), ʋssCO(2 0), ʋasCO(1 4), ʋR1CO(11) |
| 913 | ʋssNC(4 1), ʋR2CC(3 0) | ||
| 884 | τ HN(4 5), τ OH(4 4) | ||
| 869(s) | 871(s) | 871 | τ HN(4 6), τ OH(4 6) |
| 811 | ωR2CH (8 7) | ||
| 802(s) | 805(m) | 804 | τ' as R2 (6 1), R2P(2 2) |
| 788 | ʋR1CCl (3 9), δ AD R1(2 7), ωCO(1 1) | ||
| 751(w) | 765 | ωR1CH (7 5) | |
| 733(s) | 743 | ωCO (3 6), τOC(1 3), ʋR1CC(1 2), | |
| 733 | ʋssCN(3 9), δADOR2 (2 4), ʋR2CC(1 2), | ||
| 727(m) | 723 | R2P (5 5), τ'as R2(4 3) | |
| 701 | R1P (4 9), ωR1CCl (2 0), | ||
| 700(w) | 700(w) | 687 | R1P(2 0), τ OC(1 2), |
| 663 | δADR2 (4 7), δADOR2 (1 6), τ OH (1 4), τ HN(14) | ||
| 645 | COS (3 2), δ ADO R1(2 1) | ||
| 602 | τOC(4 1) | ||
| 595(m) | 594(m) | 596 | ωR1CO (3 2), τ' as R1(2 1), ωR1CCl (1 3) |
| 543 | R2P (6 0), τ as R2 (2 9) | ||
| 536 | NCS (3 1), δADOR2(2 4) | ||
| 525 | τ as R1(3 3), ωR1CCl (2 7), R1P(1 7) | ||
| 520 | βR1OC (2 3), τ OH(1 1) | ||
| 474(s) | 475(s) | 465 | ρ NC(4 7), βR2CN (2 7) |
| 436 | βR1ClC(2 3), ʋR1CC(2 1), ʋR1CCl(1 5) | ||
| 395(s) | 398 | τ asR2 (5 7), τ'as R2 (4 2) | |
| 390 | δ AD R1(3 0), ʋR1CCl(2 1), δ ADO R1(1 6) | ||
| 380 | NCS (3 9), τ as R2(1 6), τ'as R2(1 6) | ||
| 355(s) | 360(m) | 362 | ωR1CCl (2 8), τ'as R1(2 5), ρCO2 (2 0) |
| 330(s) | 332 | ωR1CCl (3 0), R1P(1 9), ωR1CO(1 8), ωR1CH(1 7) | |
| 316 | δADOR1 (2 3), ʋR1CCl (2 0), ʋR1C(1 6), | ||
| 280(w) | 280(w) | 285 | τ' as R2 (4 3), τ as R2 (1 2), βR1ClC(1 1) |
| 270 | τ' as R2 (6 8), τ as R2(21) | ||
| 203(s) | 240 | βR2CN (4 3), NCR(2 2), τ HN(1 3), τ OH(12) | |
| 182(m) | 184 | τ as R2(3 2), τ' as R2(3 0), βR1ClC(1 5) | |
| 184 | τ as R2(3 1), τ' as R2(2 6), βR1ClC(1 8), | ||
| 169(m) | 162 | ωR1CC(3 5), ρCO(1 6), ωR1CCl(1 4), τ as R (1 3) | |
| 144(s) | 147 | τ' as R2(6 9), τ as R2(1 8), PR2(1 1) | |
| 133 | βR1CC (6 0), ωCO(1 6) | ||
| 121 | τ' as R1(3 0), τ as R1(2 2), τ HN(1 7) | ||
| 80 | τ CN(4 1), τNC(1 5), τ NC(1 4), τ as R2 (1 2), τ' as R2 (1 1) | ||
| 74 | τ OC(1 5), τ' as R1 (1 4), ρCO (1 3), ωR1CC (1 2) | ||
| 64 | τ' as R2 (6 0), τ as R2 (1 4), R2P (1 2) | ||
| 58 | ʋ NH (6 7), ʋ OH (2 0) | ||
| 44 | τ HN (2 9), τ OH (2 6), τ' as R2 (1 1) | ||
| 15 | τ HN(5 7), τ' as R2 (1 2) | ||
w: weak, s: strong, m:medium, ν:stretching, νss: symmetric stretching, νas: asymmetric stretching, δ: deformations (SD: symmetric, AD: asymmetric, ADO : asymmetric out of plane RD: ring, TD: trigonal), τ: torsion, τ as : Asymmetric torsion, τ' as :Asymmetric torsion out of plane R1: Ring1, R2: Ring2, β: bending, ρ: rocking, ω:wagging, P: puckering, S: Scissoring.